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Home> Hot Product Listed M   > MAYBRIDGE4_002652
828928-33-2 structure

MAYBRIDGE4_002652

Iupac Name:1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CAS No.:828928-33-2
Molecular Weight:318.063g/mol
Molecular Formula:C18H15CLN2O2S3 (isomer)
Names and Identifiers
Synonyms

(4S)-2-oxo-3-[benzyloxycarbonyl]imidazolidine-4-carboxylic acid 2-oxo-3-phenylmethoxycarbonylimidazolidine-4-carboxylic acid 2-oxo-imidazolidine-1,5-dicarboxylic acid 1-benzyl ester 2-Oxo-imidazolidine-1,5-dicarboxylic acid1-benzylester 3-[(benzyloxy)carbonyl]-2-oxoimidazolidine-4-carboxylic acid 3B1-006529 76497-31-9 AC1ME5ZO ACMC-20ahe5 AKOS024370889 BCP12463 BRD-A69150728-001-01-7 CTK8J5200 HE055317 IDI1_032530 KM08977 MOLPORT-002-908-583 OPREA1_521880 SCHEMBL873281 ST51006867

Inchi
InChI=1S/C11H14Cl2N2.2ClH/c12-10-2-1-8(5-11(10)13)6-15-4-3-9(14)7-15;;/h1-2,5,9H,3-4,6-7,14H2;2*1H
InChkey
ZHYOEAYJDYXNCB-UHFFFAOYSA-N
Canonical Smiles
C1CN(CC1N)CC2=CC(=C(C=C2)Cl)Cl.Cl.Cl
Computational chemical data
  • Molecular Weight:318.063g/molg/mol
  • Molecular Formula:C18H15CLN2O2S3
  • Compound Is Canonicalized:True
  • Exact Mass:318.004
  • Monoisotopic Mass:316.007
  • Complexity:213
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.3A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceBzAAAHAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAIQAAAADCrBGCQwAINAAACA AiBCAACCAAAgBQAIisAIBogIYCKB0xGUIAhgkACIiAcQgAAOBAAAIAAAAAQIAABAAAAACAAAAAAA AA==
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